CID 12804418

1-dodecen-3-one

Structural Information

Molecular Formula
C12H22O
SMILES
CCCCCCCCCC(=O)C=C
InChI
InChI=1S/C12H22O/c1-3-5-6-7-8-9-10-11-12(13)4-2/h4H,2-3,5-11H2,1H3
InChIKey
HFIPGXZCEJXIAM-UHFFFAOYSA-N
Compound name
dodec-1-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

68
Patents

182.16707 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.17435 146.6
[M+Na]+ 205.15629 151.8
[M-H]- 181.15979 146.0
[M+NH4]+ 200.20089 166.7
[M+K]+ 221.13023 149.7
[M+H-H2O]+ 165.16433 141.4
[M+HCOO]- 227.16527 168.1
[M+CH3COO]- 241.18092 186.4
[M+Na-2H]- 203.14174 149.4
[M]+ 182.16652 149.6
[M]- 182.16762 149.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe